3-azido-10-methylundecanoic acid

C12H23N3O2 — CID 139971697

IUPAC3-azido-10-methylundecanoic acid
SMILESCC(C)CCCCCCC(CC(=O)O)N=[N+]=[N-]
InChIInChI=1S/C12H23N3O2/c1-10(2)7-5-3-4-6-8-11(14-15-13)9-12(16)17/h10-11H,3-9H2,1-2H3,(H,16,17)
InChIKeyHTPZYOXKXUGHDS-UHFFFAOYSA-N
MW241.33 g/mol
LogP4.14
Rot. Bonds10

About 3-azido-10-methylundecanoic acid

3-azido-10-methylundecanoic acid (PubChem CID 139971697) has the molecular formula C12H23N3O2 and a molecular weight of 241.33 g/mol. Its IUPAC name is 3-azido-10-methylundecanoic acid.

Molecular Properties

Compound Name3-azido-10-methylundecanoic acid
PubChem CID139971697
Molecular FormulaC12H23N3O2
Molecular Weight241.33 g/mol
Exact Mass241.18
IUPAC Name3-azido-10-methylundecanoic acid
SMILESCC(C)CCCCCCC(CC(=O)O)N=[N+]=[N-]
InChIInChI=1S/C12H23N3O2/c1-10(2)7-5-3-4-6-8-11(14-15-13)9-12(16)17/h10-11H,3-9H2,1-2H3,(H,16,17)
InChIKeyHTPZYOXKXUGHDS-UHFFFAOYSA-N
XLogP4.14
TPSA86.06 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.33
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-azido-10-methylundecanoic acid?
The IUPAC name of 3-azido-10-methylundecanoic acid (CID 139971697) is 3-azido-10-methylundecanoic acid.
What is the SMILES notation for 3-azido-10-methylundecanoic acid?
The canonical SMILES for 3-azido-10-methylundecanoic acid is CC(C)CCCCCCC(CC(=O)O)N=[N+]=[N-].
What is the InChIKey of 3-azido-10-methylundecanoic acid?
The InChIKey is HTPZYOXKXUGHDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N3O2/c1-10(2)7-5-3-4-6-8-11(14-15-13)9-12(16)17/h10-11H,3-9H2,1-2H3,(H,16,17).
What are the key properties of 3-azido-10-methylundecanoic acid?
3-azido-10-methylundecanoic acid has a molecular weight of 241.33 g/mol, XLogP of 4.14, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-azido-10-methylundecanoic acid is sourced from PubChem (CID 139971697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).